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Monday, September 14, 2009

PhD Position 2009 in Chemical Physics at the Department of Chemical Engineering, ENSTA

Title: Experimental Measurement and Modeling of the Thermodynamic Properties of Electrolyte Solutions with chemical equilibrium.Keywords: thermodynamics, statistical physics, molecular simulation, energy and process engineering.Location: ENSTA, Chemical Engineering Dept., 32 Boulevard Victor, 75015 Paris, France.Supervisors: Walter Fürst and Patrice Paricaud.Electrolyte solutions are encountered in many industrial applications, and the determination of their thermodynamic properties is often crucial to the design and optimization of chemical processes Because of strong deviations from ideality in these solutions, the prediction of thermodynamic propréiétés of these systems remains a challenge. The modeling of these systems implies using molecular based models and the laws of statistical thermodynamics.

The thermodynamic models are usually extensions of models for nonelectrolyte mixtures obtained by adding a specific term to take into account the electrostatic interactions between ions. However, these models are accurate only if they also take into account the interactions between ions and molecular species, i.e. the phenomena of solvation of ions by solvent molecules.

The aim of the thesis is twofold. First, it consists of the development of a new model incorporating a term for the original representation of solvation. The development of this new model can be made with the help of data generated by molecular simulation. As in the case of an equation of state electrolyte previously developed in our laboratory, the model should have predictive features.

Secondly, we will apply the thermodynamic model to systems with a strong industrial interest and exhibiting chemical equilibria (sulfur-iodine cycle for hydrogen production, solvent mixtures, metal complexes, absorption of acid gases, …).. This part of the work will use data from the literature and new speciation measurements. These new measurements will provide the experimental aspect of the thesis.

This thesis wil allow students to deepen their knowledge in many scientific areas: thermodynamics, statistical physics, condensed matter, numerical methods and experimental measurements.

Candidates should have strong skills in mathematics, numerical methods, statistical physics and thermodynamics, allowing them to be autonome. Experience in programming and modeling of phase equilibria will be particularly appreciated.